ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate

C31H30F2N2O6 — CID 66600443

IUPACethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(C#CC[C@H](CCC(C)=O)NC(=O)OCc3ccccc3)c(F)c(F)cc2c1=O
InChIInChI=1S/C31H30F2N2O6/c1-3-40-30(38)25-17-35(22-14-15-22)28-23(27(33)26(32)16-24(28)29(25)37)11-7-10-21(13-12-19(2)36)34-31(39)41-18-20-8-5-4-6-9-20/h4-6,8-9,16-17,21-22H,3,10,12-15,18H2,1-2H3,(H,34,39)/t21-/m1/s1
InChIKeyXQSJPNRCSRQUNT-OAQYLSRUSA-N
MW564.59 g/mol
LogP5.20
Rot. Bonds10

About ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate

ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate (PubChem CID 66600443) has the molecular formula C31H30F2N2O6 and a molecular weight of 564.59 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate
PubChem CID66600443
Molecular FormulaC31H30F2N2O6
Molecular Weight564.59 g/mol
Exact Mass564.21
IUPAC Nameethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(C#CC[C@H](CCC(C)=O)NC(=O)OCc3ccccc3)c(F)c(F)cc2c1=O
InChIInChI=1S/C31H30F2N2O6/c1-3-40-30(38)25-17-35(22-14-15-22)28-23(27(33)26(32)16-24(28)29(25)37)11-7-10-21(13-12-19(2)36)34-31(39)41-18-20-8-5-4-6-9-20/h4-6,8-9,16-17,21-22H,3,10,12-15,18H2,1-2H3,(H,34,39)/t21-/m1/s1
InChIKeyXQSJPNRCSRQUNT-OAQYLSRUSA-N
XLogP5.20
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 1-cyclopropyl-6,7-difluoro-8-[2-[(2R,4R)-4-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]ethoxy]-4-oxoquinoline-3-carboxylate
CID 66600271
ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate
CID 54148077
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
ethyl 7-(3-acetamido-2-methylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 54417815
benzyl 6,7-difluoro-8-hydroxy-1-(methylamino)-4-oxoquinoline-3-carboxylate
CID 19853338
7-O-ethyl 3-O-methyl 9-cyclopropyl-4-fluoro-2-(methoxymethyl)-6-oxofuro[3,2-h]quinoline-3,7-dicarboxylate
CID 10740664
ethyl 8-cyano-6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 59306516
ethyl 1-cyclopropyl-7,8,9-trifluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylate
CID 18549164
ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methoxycarbonyl-2,2-diphenylcyclopentyl)-4-oxoquinoline-3-carboxylate
CID 67644640

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate (CID 66600443) is ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(C#CC[C@H](CCC(C)=O)NC(=O)OCc3ccccc3)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate?
The InChIKey is XQSJPNRCSRQUNT-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H30F2N2O6/c1-3-40-30(38)25-17-35(22-14-15-22)28-23(27(33)26(32)16-24(28)29(25)37)11-7-10-21(13-12-19(2)36)34-31(39)41-18-20-8-5-4-6-9-20/h4-6,8-9,16-17,21-22H,3,10,12-15,18H2,1-2H3,(H,34,39)/t21-/m1/s1.
What are the key properties of ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate?
ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate has a molecular weight of 564.59 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-6,7-difluoro-4-oxo-8-[(4S)-7-oxo-4-(phenylmethoxycarbonylamino)oct-1-ynyl]quinoline-3-carboxylate is sourced from PubChem (CID 66600443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).